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IBS-ZINC02094892

 MMsINC code: MMs01783296
Type: Neutral
Formula: C28H34N2O5
SMILES:   o1cccc1CCC(NC1=CC=C2C(=CC1=O)C(NC)CCc1c2c(OC)c(OC)c(OC)c1)C
InChI:   InChI=1/C28H34N2O5/c1-17(8-10-19-7-6-14-35-19)30-23-13-11-20-21(16-24(23)31)22(29-2)12-9-18-15-25(32-3)27(33-4)28(34-5)26(18)20/h6-7,11,13-17,22,29H,8-10,12H2,1-5H3,(H,30,31)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.589 g/mol  logS: -5.6214  SlogP: 4.22684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117922  Sterimol/B1: 2.79322  Sterimol/B2: 4.7441  Sterimol/B3: 6.64854
  Sterimol/B4: 7.68918  Sterimol/L: 21.1068 
 
 Surface and Volume Properties
  Accessible surface: 785.09  Positive charged surface: 589.892  Negative charged surface: 195.197  Volume: 472.875
  Hydrophobic surface: 675.828  Hydrophilic surface: 109.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01783297
IBS-ZINC02094892